3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
6.1028 -1.7798 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 2.7245 0.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5517 -1.3757 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 3.0992 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7466 0.9044 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0177 1.3548 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -0.8537 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9673 -0.8071 0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4850 -0.8483 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 -0.6440 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 -2.0469 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -2.0465 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -0.3798 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 -0.1087 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1958 0.9675 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -1.3049 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -0.9976 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 1.2598 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1555 -0.8718 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 1.4004 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 -0.5036 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7440 1.7536 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4761 0.4808 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 0.8720 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2499 -2.0362 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 3.5280 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7068 -1.7402 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 0.0580 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 0.0700 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 -1.8433 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -0.1931 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 0.0419 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 -1.5965 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 -1.9351 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 -2.1290 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 -2.9934 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 -1.9403 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -2.9573 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 -2.1936 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 1.6864 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 -2.3610 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 -2.0703 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 1.9433 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 3.5509 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 0.1290 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9886 2.3262 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4965 -1.1171 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3328 -2.4750 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0675 -2.7501 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2811 3.1695 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 3.5251 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9207 4.5537 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8053 -2.2404 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9233 -0.8584 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5481 -2.4342 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 44 1 0 0 0 0
5 23 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2R,3R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol
4.2 InChl
InChI=1S/C21H28O6/c1-12(6-14-8-16(22)20(23)17(9-14)25-3)13(2)7-15-10-18(26-4)21(24)19(11-15)27-5/h8-13,22-24H,6-7H2,1-5H3/t12-,13-/m1/s1
4.3 InChlKey
OAHJZEWASFRGKJ-CHWSQXEVSA-N
4.4 Canonical SMILES
C[C@H](CC1=CC(=C(C(=C1)OC)O)O)[C@H](C)CC2=CC(=C(C(=C2)OC)O)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
